[Pw_forum] How to identify different types of normal modes in example 15 for RAMMAN and IR Spectroscopy ?

Dear Members I have a no experience with experimental spectroscopic techniques. Kindly guide, *How to identify/read different types of normal modes (bending, **symmetric stretching, **symmetric stretching etc.) in example 15 for RAMMAN and IR Spectroscopy.* The text is mentioned below indicating

Re: [Pw_forum] awin in average.x

Dear Manjusha >Can somebody guide me what should be the 'awin' parameter value to >calculate the macroscopic average of a quantity along [0001] direction awin is the size of the window for macroscopic averages. From the WorkFct_example in QE version 4.3.2, awin = 3.83500 obtained by fir

Re: [Pw_forum] Crash in routine set_sym_bl

On Fri, 2015-02-13 at 16:38 +0100, Sergi Vela wrote: > Do you mean: "a*sqrt(3)/2" instead of "2a/sqrt(3)", right? yes > I always calculate the axes this way (triclinic cell's vectors), using > my own fortran code (this is probably the error, do I need to fix the > number of decimals that appear,

Re: [Pw_forum] Convergence problem of SnO2 unit cell

Dear A Bahrami, Some observations: - You are not optimising bulk SnO2 but a monolayer of SnO2, right? - Is the system an insulator? Otherwise you can the broadening of the occupation numbers, for example occupations = 'smearing' smearing= 'fermi-dirac' degauss = 0.00367493

Re: [Pw_forum] Magnetic moment values

Dear Cyrille & Paolo, Thank you for your help, Which one do I use and trust ? ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Convergence problem of SnO2 unit cell

Dear Aidin, Add some seamering value bcoz I think it might shows metallic nature. On 15-Feb-2015 5:03 PM, "Aidin Bahrami" wrote: > Dear all, > > I want to optimize the geometry of an SnO2 unit cell ( The geometry and cell > dimensions). But, it doesn't converge even after 1000 steps. Could > yo

Re: [Pw_forum] Hubbard for oxygen

Dear Giuseppe, Thank you very much for your help, I was really stuck. I have another question about the linear response approach, in fact I successfully got the liner behavior of alpha=f(dn) and alpha=f(dn0) on conventional cell, with a very good value of U with respect to the literature, now whe

[Pw_forum] Convergence problem of SnO2 unit cell

Dear all, I want to optimize the geometry of an SnO2 unit cell ( The geometry and cell dimensions). But, it doesn't converge even after 1000 steps. Could you give me some suggestions? Any suggestions are welcome! I am very thankful any to solve this problem. Attached below is the input file: